Structure Database (LMSD)

Systematic Name
Petunidin 3-gentiotrioside
Synonyms
LM ID
LMPK12010353
Formula
C34H43O22
Exact Mass
Calculate m/z
803.224605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KBVVCTUMEKXAJL-MISFFBJPSA-O
InChi (Click to copy)
InChI=1S/C34H42O22/c1-49-16-3-10(2-14(38)21(16)39)31-17(6-12-13(37)4-11(36)5-15(12)52-31)53-34-30(48)27(45)24(42)20(56-34)9-51-33-29(47)26(44)23(41)19(55-33)8-50-32-28(46)25(43)22(40)18(7-35)54-32/h2-6,18-20,22-30,32-35,40-48H,7-9H2,1H3,(H3-,36,37,38,39)/p+1/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAHGL0006
PubChem CID
44256958

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 663.48
Topological Polar Surface Area 365.34
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 1.19
Molar Refractivity 188.08

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Created at
-
Updated at
13th Dec 2021